Fenhexamid_CONF1_gas

Title:	Fenhexamid_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459302
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C14H17Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Fenhexamid_CONF1_gas
Cl	-1.416992	-2.101899	-0.167585
Cl	-4.324058	-1.082786	0.181140
O	1.876064	1.867992	-0.633180
O	-4.546882	1.887520	0.302802
N	0.644875	-0.010733	-0.315943
C	3.036426	-0.245087	-0.756518
C	4.316625	0.585051	-0.591721
C	3.099155	-1.421565	0.231822
C	4.570904	1.031934	0.844746
C	3.297450	-0.973452	1.674966
C	4.570506	-0.146130	1.811581
C	2.950957	-0.776397	-2.193628
C	1.812613	0.662338	-0.544747
C	-0.645007	0.496645	-0.170855
C	-1.711317	-0.402171	-0.081463
C	-0.946849	1.858366	-0.096805
C	-3.019352	0.042550	0.076592
C	-2.246590	2.293950	0.059416
C	-3.306599	1.402180	0.150387
H	4.291374	1.448853	-1.256704
H	5.153735	-0.039301	-0.924125
H	3.948119	-2.047003	-0.064990
H	2.230156	-2.083438	0.147433
H	3.812278	1.758015	1.144498
H	5.528391	1.555478	0.894229
H	3.341224	-1.847930	2.328128
H	2.435236	-0.386135	2.008004
H	5.435463	-0.786674	1.607425
H	4.683607	0.206251	2.839201
H	3.824328	-1.391536	-2.415248
H	2.064929	-1.393383	-2.354392
H	2.925959	0.039707	-2.916578
H	0.710475	-1.014005	-0.285066
H	-0.153336	2.582523	-0.166422
H	-2.454040	3.353961	0.113569
H	-5.185558	1.168426	0.357672

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.727171
Cl2	C17	1.726143
O3	C13	1.210557
O4	C19	1.340555
O4	H36	0.963335
N5	C13	1.367109
N5	H33	1.005888
N5	C14	1.393657
C6	C8	1.537807
C6	C12	1.534562
C6	C7	1.534665
C6	C13	1.538176
C7	C9	1.525713
C7	H21	1.095929
C7	H20	1.090410
C8	C10	1.524070
C8	H22	1.095450
C8	H23	1.095608
C9	C11	1.524009
C9	H24	1.092043
C9	H25	1.092396
C10	H27	1.095111
C10	C11	1.524401
C10	H26	1.092359
C11	H29	1.092230
C11	H28	1.095503
C12	H30	1.091003
C12	H32	1.090554
C12	H31	1.091587
C14	C15	1.397454
C14	C16	1.396738
C15	C17	1.390580
C16	H34	1.076528
C16	C18	1.379661
C17	C19	1.391600
C18	H35	1.081476
C18	C19	1.388218

Total SCF energy

	Value	Units
Total Energy	-1669.46274171	Eh
Nuclear Repulsion	1739.72170140	Eh
Electronic Energy	-3409.18444311	Eh
One Electron Energy	-5747.34997474	Eh
Two Electron Energy	2338.16553163	Eh
Potential Energy	-3334.30129824	Eh
Kinetic Energy	1664.83855653	Eh
Virial Ratio	2.00277756
Dispersion correction	-0.018340838	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.83929	-47.61350	0.22579
y	5.33559	-6.20607	-0.87048
z	1.10713	-0.99602	0.11111
μ [Debye]			2.30319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1669.46274171	Eh
Final Single Point Energy	-1669.48108255
Nuclear Repulsion	1739.7217014	Eh
Dispersion correction	-0.018340838	Eh

Report data

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